Density functional: BP86
Reference values and deviations (result - reference) of the respective functional
w/o dispersion correction, D3(0) dispersion correction, and D3(BJ) dispersion correction in kcal/mol.
| # | Systems | Stoichiometry | Ref. | without | D3(0) | D3(BJ) | ||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 1 | h | n2o | oh | n2 | -1 | -1 | 1 | 1 | -64.91 | 16.2903 | 16.4431 | 16.7213 |
| 2 | h | ch3f | hf | ch3 | -1 | -1 | 1 | 1 | -26.32 | -0.9239 | -0.4421 | -0.6354 |
| 3 | h | f2 | hf | f | -1 | -1 | 1 | 1 | -103.28 | 9.9085 | 9.9116 | 9.9599 |
| 4 | ch3 | clf | ch3f | cl | -1 | -1 | 1 | 1 | -52.64 | 5.9268 | 5.4497 | 5.9438 |
| 5 | f- | ch3cl | cl- | ch3f | -1 | -1 | 1 | 1 | -32.16 | -2.5632 | -2.4571 | -1.5783 |
| 6 | fch3clcomp1 | fch3clcomp2 | -1 | 1 | -26.12 | 2.2299 | 2.1659 | 2.6240 | ||||
| 7 | oh- | ch3f | ch3oh | f- | -1 | -1 | 1 | 1 | -20.32 | -0.1573 | -0.3614 | -0.5552 |
| 8 | hoch3fcomp2 | hoch3fcomp1 | -1 | 1 | -36.71 | -4.4184 | -4.0268 | -4.6449 | ||||
| 9 | h | n2 | hn2 | -1 | -1 | 1 | 3.69 | -10.3591 | -10.3870 | -10.6520 | ||
| 10 | h | co | hco | -1 | -1 | 1 | -19.55 | -9.2496 | -9.3760 | -9.4916 | ||
| 11 | h | c2h4 | c2h5 | -1 | -1 | 1 | -40.02 | -3.5211 | -3.8468 | -3.8836 | ||
| 12 | ch3 | c2h4 | c3h7 | -1 | -1 | 1 | -26.56 | 0.8849 | -1.0817 | -1.2147 | ||
| 13 | hnc | hcn | -1 | 1 | -15.06 | 0.3223 | 0.3014 | 0.4035 | ||||
| 14 | h | hcl | H2 | cl | -1 | -1 | 1 | 1 | -1.9 | -1.4594 | -1.4579 | -1.2293 |
| 15 | oh | H2 | H2O | h | -1 | -1 | 1 | 1 | -16.39 | 1.9483 | 1.9433 | 1.8532 |
| 16 | ch3 | H2 | CH4 | h | -1 | -1 | 1 | 1 | -3.11 | 2.8708 | 2.8439 | 2.6775 |
| 17 | oh | CH4 | H2O | ch3 | -1 | -1 | 1 | 1 | -13.28 | -0.9225 | -0.9005 | -0.8243 |
| 18 | oh | NH3 | H2O | NH2 | -1 | -1 | 1 | 1 | -10.32 | -0.6583 | -0.6455 | -0.5856 |
| 19 | hcl | ch3 | cl | CH4 | -1 | -1 | 1 | 1 | -5.01 | 1.4114 | 1.3860 | 1.4482 |
| 20 | oh | C2H6 | H2O | C2H5 | -1 | -1 | 1 | 1 | -16.84 | -2.5611 | -2.1806 | -2.3242 |
| 21 | f | H2 | hf | h | -1 | -1 | 1 | 1 | -32.22 | 0.1024 | 0.1021 | 0.0812 |
| 22 | O | CH4 | oh | ch3 | -1 | -1 | 1 | 1 | 5.44 | -5.1418 | -5.1152 | -5.0041 |
| 23 | h | PH3 | H2 | PH2 | -1 | -1 | 1 | 1 | -21.74 | -2.9890 | -2.8768 | -2.6140 |
| 24 | h | oh | H2 | O | -1 | -1 | 1 | 1 | -2.32 | 2.2610 | 2.2614 | 2.3166 |
| 25 | h | H2S | H2 | HS | -1 | -1 | 1 | 1 | -13.26 | -2.3206 | -2.2864 | -1.9889 |
| 26 | O | hcl | oh | cl | -1 | -1 | 1 | 1 | 0.42 | -3.7205 | -3.7193 | -3.5459 |
| 27 | NH2 | ch3 | NH | CH4 | -1 | -1 | 1 | 1 | -13.12 | 3.0939 | 3.0747 | 3.0438 |
| 28 | NH2 | C2H5 | NH | C2H6 | -1 | -1 | 1 | 1 | -9.56 | 4.7324 | 4.3548 | 4.5437 |
| 29 | C2H6 | NH2 | C2H5 | NH3 | -1 | -1 | 1 | 1 | -6.52 | -1.9028 | -1.5351 | -1.7386 |
| 30 | NH2 | CH4 | NH3 | ch3 | -1 | -1 | 1 | 1 | -2.96 | -0.2642 | -0.2550 | -0.2387 |
| MD | -0.04 | -0.09 | -0.04 | |||||||||
| MAD | 3.50 | 3.44 | 3.48 | |||||||||
| RMSD | 5.02 | 5.00 | 5.08 | |||||||||